Superalkali (Li2F, Li3F) doped Al12N12 electrides with enhanced static, dynamic nonlinear optical responses and refractive indices
English Abstract
ABSTRACT:
In the present work, superalkalis (Li2F and Li3F) doped Al12N12 nanocages have been designed and investigated theoretically to elucidate the correlations between geometric, electronic and nonlinear optical properties. All complexes (A-E) are stable inorganic electrides as indicated by their interaction energies (− 52.97 to − 87.58 kcal/mol). The decrease in HOMO-LUMO energy gaps (5.44–5.87 eV) has caused a remarkable increase in the nonlinear optical response of A-E complexes. The maximum values of first hyperpolarizability (1.20 × 104 a.u.) and second hyperpolarizability (1.65 × 107 a.u.) have been achieved for complex A. The highest dynamic hyperpolarizability coefficients including second harmonic generation (9.08 × 105 a.u.) and electro-optic Pockel’s effect (9.56 × 105 a.u.) are obtained for complex A at 532 nm. The electric field-induced second harmonic generation (up to 3.52 × 108 a.u.) and dc-Kerr effect (up to 8.13 ×108 a.u.) along with a large quadratic nonlinear refractive index (up to 5.41 × 10− 11 a.u.) of the designed electrides reflected their large NLO response.
Identifier
https://digitalrepository.uob.edu.bh/id/d32991c9-28f2-4b4d-a156-1a6551666255
